[2-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-methylcarbamic acid

C20H16FN3O4 — CID 69149567

IUPAC[2-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1c2c(c(O)c3nc(Cc4ccc(F)cc4)ccc13)C(=O)NC2
InChIInChI=1S/C20H16FN3O4/c1-24(20(27)28)17-13-7-6-12(8-10-2-4-11(21)5-3-10)23-16(13)18(25)15-14(17)9-22-19(15)26/h2-7,25H,8-9H2,1H3,(H,22,26)(H,27,28)
InChIKeyLTPXZIYPZLRZHR-UHFFFAOYSA-N
MW381.36 g/mol
LogP3.03
Rot. Bonds3

About [2-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-methylcarbamic acid

[2-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-methylcarbamic acid (PubChem CID 69149567) has the molecular formula C20H16FN3O4 and a molecular weight of 381.36 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-methylcarbamic acid
PubChem CID69149567
Molecular FormulaC20H16FN3O4
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC Name[2-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1c2c(c(O)c3nc(Cc4ccc(F)cc4)ccc13)C(=O)NC2
InChIInChI=1S/C20H16FN3O4/c1-24(20(27)28)17-13-7-6-12(8-10-2-4-11(21)5-3-10)23-16(13)18(25)15-14(17)9-22-19(15)26/h2-7,25H,8-9H2,1H3,(H,22,26)(H,27,28)
InChIKeyLTPXZIYPZLRZHR-UHFFFAOYSA-N
XLogP3.03
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(dimethylamino)-3-[(4-fluorophenyl)methyl]-9-hydroxy-6,7-dihydropyrrolo[3,4-g]quinolin-8-one
CID 143584250
2-(2,6-difluorophenyl)-4-[(4-fluorophenyl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 146919244
5-chloro-N-[(4-fluorophenyl)methyl]-8-hydroxy-2-(methylaminomethyl)-1,6-naphthyridine-7-carboxamide
CID 23652117
N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 160829940
2-[(4-fluorophenyl)methyl-methylamino]cyclopropane-1-carboxylic acid
CID 117042665
4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]benzoic acid
CID 147807966
N-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-N-methylcyclopropane-1-carboxamide
CID 115182311
2-(2,6-difluorophenyl)-4-[[5-(2-oxopropyl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 159404659
2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]-N,N-dimethylacetamide
CID 58000062
5-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-7-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-cyclopenta[g]quinolin-8-one
CID 147178330
3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carboxylic acid
CID 96607582
N-[7-[(4-fluorophenyl)methyl]-9-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N,4-dimethylpiperazine-1-carboxamide
CID 58000001

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-methylcarbamic acid?
The IUPAC name of [2-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-methylcarbamic acid (CID 69149567) is [2-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-methylcarbamic acid.
What is the SMILES notation for [2-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-methylcarbamic acid?
The canonical SMILES for [2-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-methylcarbamic acid is CN(C(=O)O)c1c2c(c(O)c3nc(Cc4ccc(F)cc4)ccc13)C(=O)NC2.
What is the InChIKey of [2-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-methylcarbamic acid?
The InChIKey is LTPXZIYPZLRZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4/c1-24(20(27)28)17-13-7-6-12(8-10-2-4-11(21)5-3-10)23-16(13)18(25)15-14(17)9-22-19(15)26/h2-7,25H,8-9H2,1H3,(H,22,26)(H,27,28).
What are the key properties of [2-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-methylcarbamic acid?
[2-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-methylcarbamic acid has a molecular weight of 381.36 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-methylcarbamic acid is sourced from PubChem (CID 69149567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).